Structure Database (LMSD)

Common Name
Viscutin 3
Systematic Name
5,7,3',4'-Tetrahydroxyflavan 5-O-β-xylopyranoside
Synonyms
LM ID
LMPK12020264
Formula
C20H22O9
Exact Mass
Calculate m/z
406.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Viscum tuberculatum (#1874191)
Magnoliopsida (#3398)
New insect growth inhibitory flavan glycosides from Viscum tuberculatum,
Tetrahedron Letts, 1987

String Representations

InChiKey (Click to copy)
PZVKVKGBUIREFM-OPTDIUSFSA-N
InChi (Click to copy)
InChI=1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15+,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)CCC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C=1

Other Databases

METABOLOMICS ID
FL6FACGS0001
PubChem CID
44257190

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 346.59
Topological Polar Surface Area 153.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.12
Molar Refractivity 100.49

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Created at
-
Updated at
12th Apr 2022